This work explores one centrosymmetric binuclear Cu(II)-Salen complex synthesis, characterization, photosensitive Schottky barrier diode (PSBD) function, and DFT spectrum. The crystal growth involves H₂L^SAL and Cu(NO₃)₂·3H₂O in CH₃OH + ACN (acetonitrile) solvent medium. Herein, structural characterization employs elemental, IR/Raman, NMR, UV-VIS, DRS, SEM-EDX, PXRD, SCXRD, and XPS analyses. The complex crystal size is 0.2 × 0.2 × 0.2, showing monoclinic space group C2/c. The dimeric unit contains two Cu(II) centres with distorted square pyramidal (SQP) geometries. The crystal packing consists of weak C–H⋯O interactions. DFT and Hirshfeld surface (HS) further substantiated the packing interactions, providing valuable insights into the underlying mechanisms. The 2-D fingerprint plots showed the presence of N⋯H (3%) and O⋯H (8.2%) contacts in the molecular arrangement. NBO, QTAIM, ELF-LOL, and energy frameworks are utilized to investigate the bonding features of the complex. We extensively studied electrical conductivity and PSBD for H₂L^SAL and the complex based on band gap (3.09 and 3.07 eV). Like an SBD, the complex has better electrical conductivity, evidencing potentiality in optoelectronic device applications. Optical response enhances conductivity, according to I–V characteristics. Complex Schottky diode has lower barrier height, resistance, and higher conductivity under light. The complex transports charge carriers through space and is rationalized by the ‘hopping process’ and ‘structure–activity-relationship’ (SAR). The charge transport mechanism was analysed by estimating complex mobility (μ_eff), lifetime (τ), and diffusion length (L_D). The experimental and theoretical DOS/PDOS plots provide evidence for the Schottky diode function of the complex.

中文翻译：

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双核 Cu(II)-Salen 络合物的合成、表征、晶体结构和光敏肖特基器件的制造：DFT 研究

这项工作探索了一种中心对称双核 Cu( II )-Salen 配合物的合成、表征、光敏肖特基势垒二极管 (PSBD) 功能和 DFT 光谱。晶体生长涉及在CH ₃ OH + ACN（乙腈）溶剂介质中的H ₂ L ^SAL和Cu(NO ₃ ) ₂ ·3H ₂ O。在此，结构表征采用元素、IR/拉曼、NMR、UV-VIS、DRS、SEM-EDX、PXRD、SCXRD 和 XPS 分析。复晶尺寸为0.2×0.2×0.2，呈单斜空间群C 2/ c。二聚体单元包含两个具有扭曲方锥体 (SQP) 几何形状的Cu( II ) 中心。晶体堆积由弱 C-H⋯O 相互作用组成。 DFT 和赫什菲尔德表面 (HS) 进一步证实了堆积相互作用，为潜在机制提供了有价值的见解。二维指纹图显示分子排列中存在 N⋯H (3%) 和 O⋯H (8.2%) 接触。利用 NBO、QTAIM、ELF-LOL 和能量框架来研究复合物的键合特征。我们广泛研究了 H ₂ L ^SAL和基于带隙（3.09 和 3.07 eV）的配合物的电导率和 PSBD 。与 SBD 一样，该复合物具有更好的导电性，证明了其在光电器件应用中的潜力。根据I – V特性，光学响应可增强电导率。复合肖特基二极管具有较低的势垒高度、电阻以及在光照下较高的电导率。该复合物通过空间传输载流子，并通过“跳跃过程”和“结构-活性-关系”（SAR）合理化。通过估计复合迁移率 ( μ _eff )、寿命 ( τ ) 和扩散长度 ( L _D )来分析电荷传输机制。实验和理论 DOS/PDOS 图为配合物的肖特基二极管功能提供了证据。